Information card for entry 7701288

Structure parameters

• Formula: C82 H96 N4 Zr3
• Calculated formula: C82 H96 N4 Zr3
• Title of publication: A general benzylic C-H activation and C-C coupling reaction at zirconocenes mediated by C-N bond cleavage in tert-butylisocyanide ‒ unusual formation of iminoacyl complexes
• Authors of publication: Arndt, Perdita; Reiß, Melanie; Spannenberg, Anke; Schuenemann, Claas; Reiß, Fabian; Beweries, Torsten
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 10.7718 ± 0.0006 Å
• b: 15.621 ± 0.0009 Å
• c: 20.8511 ± 0.0012 Å
• α: 103.768 ± 0.002°
• β: 101.732 ± 0.0019°
• γ: 91.398 ± 0.002°
• Cell volume: 3326.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No